CID 483687

Chembl441668

Structural Information

Molecular Formula
C17H22N4O3
SMILES
COC1=CC(=CC(=C1OC)OC)CC2CCC3=C2C(=NC(=N3)N)N
InChI
InChI=1S/C17H22N4O3/c1-22-12-7-9(8-13(23-2)15(12)24-3)6-10-4-5-11-14(10)16(18)21-17(19)20-11/h7-8,10H,4-6H2,1-3H3,(H4,18,19,20,21)
InChIKey
MDYMIXQVIUQEDH-UHFFFAOYSA-N
Compound name
5-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.1692 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.17648 178.2
[M+Na]+ 353.15842 187.0
[M-H]- 329.16192 183.3
[M+NH4]+ 348.20302 191.9
[M+K]+ 369.13236 183.0
[M+H-H2O]+ 313.16646 169.2
[M+HCOO]- 375.16740 199.3
[M+CH3COO]- 389.18305 216.7
[M+Na-2H]- 351.14387 179.1
[M]+ 330.16865 180.8
[M]- 330.16975 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.